✦ LIBER ✦

The π–π* molecular structure of flavin of FADH− enzymatic cofactor using the LCAO method

✍ Scribed by L.G.D. Hawke; C. Simserides; G. Kalosakas

Book ID: 104063875
Publisher: Elsevier Science
Year: 2009
Tongue: English
Weight: 435 KB
Volume: 165
Category: Article
ISSN: 0921-5107
DOI: 10.1016/j.mseb.2009.02.012

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✦ Synopsis

The -* molecular structure (eigenenergies and eigenfunctions) of flavin tricyclic ring is calculated, using the linear combination of atomic orbitals (LCAO) method containing only p z atomic orbitals. In respect to FADH -position opposite to DNA lesion in photolyase, flavin's HOMO is found to be distributed in the central and distal side, while LUMO is localized in the distal side of flavin (the side that is closer to the adenine part of FADH -and farther than the DNA dimer lesion). LUMO1 as well as LUMO2 are mainly distributed in the proximal side of flavin (the side that is closer to the DNA dimer). Our findings are compared with previous theoretical results as well as with experimental values of known -* transitions.

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